Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114011/Gau-9876.inp" -scrdir="/scratch/webmo-13362/114011/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9877. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------- C4H8O 2-butanone C1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.52708 B2 1.52565 B3 1.5209 B4 1.09185 B5 1.09727 B6 1.09726 B7 1.21649 B8 1.10039 B9 1.10039 B10 1.09501 B11 1.09403 B12 1.09402 A1 113.61381 A2 116.56077 A3 109.80113 A4 110.5731 A5 110.57635 A6 121.85179 A7 111.0919 A8 111.0921 A9 110.71138 A10 110.91424 A11 110.91336 D1 179.99228 D2 -179.99857 D3 -59.07138 D4 59.06872 D5 -0.00661 D6 121.82425 D7 -121.82439 D8 179.98073 D9 -59.54844 D10 59.50679 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.527076 3 6 0 1.397897 0.000000 2.138203 4 6 0 1.476089 0.000183 3.657087 5 1 0 2.521038 0.000192 3.973654 6 1 0 0.968663 0.881477 4.069195 7 1 0 0.968545 -0.880905 4.069469 8 8 0 2.400021 -0.000119 1.448577 9 1 0 -0.541378 0.872329 1.923067 10 1 0 -0.541378 -0.872323 1.923069 11 1 0 -1.024247 -0.000344 -0.387263 12 1 0 0.517933 0.880978 -0.390535 13 1 0 0.518574 -0.880602 -0.390517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527076 0.000000 3 C 2.554610 1.525645 0.000000 4 C 3.943745 2.591484 1.520895 0.000000 5 H 4.705907 3.513030 2.151819 1.091849 0.000000 6 H 4.274770 2.859665 2.165635 1.097266 1.787641 7 H 4.274886 2.859692 2.165670 1.097258 1.787665 8 O 2.803297 2.401304 1.216485 2.393986 2.527976 9 H 2.179962 1.100390 2.137295 2.799578 3.787337 10 H 2.179962 1.100386 2.137292 2.799689 3.787423 11 H 1.095014 2.171123 3.499252 4.754835 5.620201 12 H 1.094027 2.172926 2.818683 4.251718 4.882045 13 H 1.094021 2.172910 2.818350 4.251555 4.881768 6 7 8 9 10 6 H 0.000000 7 H 1.762382 0.000000 8 O 3.113461 3.113517 0.000000 9 H 2.624152 3.156064 3.104535 0.000000 10 H 3.156247 2.624304 3.104466 1.744652 0.000000 11 H 4.960779 4.960754 3.885347 2.516416 2.516177 12 H 4.482449 4.816526 2.775053 2.544596 3.090141 13 H 4.816278 4.482628 2.774412 3.090135 2.544847 11 12 13 11 H 0.000000 12 H 1.776249 0.000000 13 H 1.776277 1.761580 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020185 -0.020168 0.000052 2 6 0 -0.684049 -0.759560 -0.000070 3 6 0 0.527511 0.167649 -0.000028 4 6 0 1.894339 -0.499362 0.000039 5 1 0 2.677276 0.261653 0.000090 6 1 0 2.009263 -1.142963 0.881267 7 1 0 2.009378 -1.143031 -0.881115 8 8 0 0.409329 1.378380 -0.000027 9 1 0 -0.599666 -1.425064 0.872192 10 1 0 -0.599731 -1.424898 -0.872460 11 1 0 -2.854955 -0.728839 -0.000328 12 1 0 -2.111078 0.622013 0.881095 13 1 0 -2.110820 0.622733 -0.880485 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5201502 3.5675680 2.7256042 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 91 symmetry adapted cartesian basis functions of A symmetry. There are 91 symmetry adapted basis functions of A symmetry. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5079710968 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 91 RedAO= T EigKep= 4.17D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9719015. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.470559264 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13595 -10.27416 -10.19546 -10.18987 -10.17588 Alpha occ. eigenvalues -- -1.03535 -0.78252 -0.73517 -0.63945 -0.52168 Alpha occ. eigenvalues -- -0.46879 -0.46745 -0.43591 -0.42125 -0.40322 Alpha occ. eigenvalues -- -0.36300 -0.36110 -0.35896 -0.34190 -0.24345 Alpha virt. eigenvalues -- -0.00976 0.08509 0.12210 0.14729 0.15451 Alpha virt. eigenvalues -- 0.15915 0.17278 0.17502 0.19531 0.22013 Alpha virt. eigenvalues -- 0.23570 0.29927 0.33667 0.48706 0.53479 Alpha virt. eigenvalues -- 0.54808 0.54837 0.59190 0.61627 0.62916 Alpha virt. eigenvalues -- 0.63374 0.69832 0.75939 0.78582 0.79426 Alpha virt. eigenvalues -- 0.83897 0.86071 0.87914 0.88862 0.90488 Alpha virt. eigenvalues -- 0.90542 0.93213 0.95470 0.95967 0.97760 Alpha virt. eigenvalues -- 1.04739 1.09402 1.13683 1.38501 1.40854 Alpha virt. eigenvalues -- 1.42561 1.51747 1.57165 1.68500 1.77630 Alpha virt. eigenvalues -- 1.78015 1.78602 1.86419 1.89870 1.90913 Alpha virt. eigenvalues -- 1.97057 1.97278 2.08853 2.09539 2.17301 Alpha virt. eigenvalues -- 2.24006 2.29501 2.31872 2.32461 2.40902 Alpha virt. eigenvalues -- 2.50191 2.55826 2.60557 2.77278 2.96546 Alpha virt. eigenvalues -- 3.00604 3.95561 4.09340 4.23604 4.36658 Alpha virt. eigenvalues -- 4.49511 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13595 -10.27416 -10.19546 -10.18987 -10.17588 1 1 C 1S 0.00002 -0.00002 0.00545 -0.00011 0.99291 2 2S 0.00009 -0.00008 0.00000 -0.00018 0.05000 3 2PX 0.00003 -0.00005 -0.00003 -0.00003 0.00012 4 2PY 0.00006 0.00000 0.00008 -0.00001 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00090 0.00037 0.00498 0.00097 -0.01735 7 3PX -0.00043 0.00016 0.00198 0.00058 -0.00119 8 3PY 0.00012 -0.00037 -0.00116 -0.00003 0.00034 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00005 0.00000 -0.00037 0.00001 -0.00918 11 4YY 0.00003 0.00005 -0.00028 -0.00005 -0.00910 12 4ZZ 0.00004 -0.00005 -0.00012 -0.00006 -0.00909 13 4XY 0.00005 -0.00002 0.00015 -0.00002 0.00008 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00131 0.99302 0.00081 -0.00569 17 2S 0.00000 -0.00006 0.05047 -0.00022 -0.00054 18 2PX 0.00002 -0.00018 0.00008 -0.00012 0.00018 19 2PY -0.00001 -0.00023 -0.00007 0.00008 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00014 0.00354 -0.02114 0.00119 0.00470 22 3PX -0.00110 0.00241 -0.00042 0.00107 -0.00207 23 3PY 0.00052 0.00078 -0.00168 -0.00014 0.00116 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00003 -0.00027 -0.00901 -0.00010 -0.00032 26 4YY -0.00001 -0.00036 -0.00904 -0.00004 -0.00014 27 4ZZ -0.00004 -0.00006 -0.00885 -0.00011 -0.00005 28 4XY -0.00004 -0.00018 -0.00004 0.00007 0.00014 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.99293 -0.00153 -0.00147 0.00001 32 2S 0.00040 0.04881 -0.00033 -0.00029 -0.00007 33 2PX 0.00001 -0.00001 0.00016 -0.00022 0.00014 34 2PY -0.00004 0.00082 0.00006 0.00001 -0.00009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00287 -0.01047 0.00505 0.00414 -0.00135 37 3PX 0.00039 -0.00054 -0.00385 0.00347 -0.00060 38 3PY -0.00405 0.00505 -0.00123 -0.00070 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00005 -0.00932 -0.00028 -0.00035 -0.00002 41 4YY -0.00091 -0.00819 -0.00025 -0.00021 -0.00001 42 4ZZ -0.00006 -0.00946 -0.00015 -0.00013 -0.00004 43 4XY 0.00011 -0.00014 -0.00020 0.00013 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00124 -0.00093 0.99290 0.00004 47 2S 0.00007 -0.00011 -0.00034 0.05037 -0.00018 48 2PX -0.00001 0.00019 0.00008 -0.00009 0.00000 49 2PY 0.00000 -0.00018 0.00008 -0.00016 0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00061 0.00391 0.00185 -0.01818 0.00119 52 3PX 0.00063 -0.00209 -0.00055 0.00143 -0.00059 53 3PY 0.00049 0.00033 0.00018 -0.00050 0.00009 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00004 -0.00033 -0.00008 -0.00926 0.00000 56 4YY 0.00001 -0.00031 0.00000 -0.00921 -0.00005 57 4ZZ -0.00001 -0.00006 -0.00013 -0.00916 -0.00005 58 4XY -0.00001 0.00023 -0.00003 0.00009 -0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00002 -0.00008 -0.00007 -0.00002 -0.00003 62 2S -0.00034 0.00015 0.00017 0.00262 0.00008 63 6 H 1S 0.00002 -0.00017 -0.00005 -0.00001 -0.00007 64 2S 0.00011 0.00014 -0.00030 0.00280 -0.00006 65 7 H 1S 0.00002 -0.00017 -0.00005 -0.00001 -0.00007 66 2S 0.00011 0.00014 -0.00030 0.00280 -0.00006 67 8 O 1S 0.99271 -0.00009 0.00001 -0.00002 -0.00006 68 2S 0.02552 0.00062 -0.00001 -0.00010 -0.00026 69 2PX 0.00011 0.00000 -0.00005 0.00001 0.00006 70 2PY -0.00113 0.00005 0.00001 0.00002 0.00005 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.01491 -0.00426 -0.00049 0.00011 0.00117 73 3PX 0.00016 -0.00023 0.00066 -0.00047 -0.00007 74 3PY -0.00190 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0.00016 56 4YY -0.00010 0.12290 0.00008 -0.04910 -0.00003 57 4ZZ 0.00011 0.19276 0.00009 0.39755 -0.00012 58 4XY -0.00029 0.59794 0.00047 0.04000 0.00013 59 4XZ -0.16733 -0.00014 -0.02274 0.00018 0.31822 60 4YZ 0.71349 0.00049 -0.06830 -0.00059 -0.60695 61 5 H 1S 0.00024 -0.18910 -0.00019 0.22136 -0.00013 62 2S 0.00002 0.11583 0.00010 0.06284 0.00000 63 6 H 1S 0.43016 0.04534 -0.04969 -0.09601 -0.33798 64 2S -0.01290 0.02883 0.03030 0.04559 0.13780 65 7 H 1S -0.43033 0.04479 0.04977 -0.09532 0.33814 66 2S 0.01288 0.02895 -0.03030 0.04541 -0.13784 67 8 O 1S 0.00000 -0.00384 0.00000 0.00473 -0.00001 68 2S -0.00006 -0.06181 0.00003 -0.29990 0.00017 69 2PX 0.00002 0.08574 0.00004 0.10287 -0.00002 70 2PY 0.00005 0.07077 0.00001 0.21360 -0.00011 71 2PZ 0.01866 -0.00002 0.04177 0.00000 0.00051 72 3S 0.00000 0.19389 -0.00006 0.25187 -0.00006 73 3PX -0.00012 -0.52651 -0.00027 -0.51679 0.00006 74 3PY -0.00005 -0.11927 0.00002 -0.20674 0.00006 75 3PZ -0.09195 0.00007 -0.16522 -0.00004 -0.01406 76 4XX 0.00000 -0.15375 -0.00010 -0.03249 0.00001 77 4YY 0.00000 0.09204 0.00005 0.04379 -0.00002 78 4ZZ -0.00002 -0.00132 0.00007 -0.11210 0.00004 79 4XY 0.00010 0.44900 0.00029 0.37926 -0.00001 80 4XZ 0.04991 0.00005 0.03821 -0.00018 -0.27153 81 4YZ 0.07513 -0.00015 0.24486 0.00010 -0.00226 82 9 H 1S 0.44928 0.03614 0.23664 -0.02917 0.35918 83 2S -0.01130 0.03256 -0.02139 -0.04561 -0.13673 84 10 H 1S -0.44936 0.03641 -0.23649 -0.02928 -0.35913 85 2S 0.01120 0.03238 0.02141 -0.04548 0.13676 86 11 H 1S -0.00030 0.37116 0.00060 -0.58393 0.00039 87 2S 0.00005 0.07202 -0.00005 0.06802 0.00000 88 12 H 1S 0.22970 -0.21367 -0.54799 0.28189 0.10361 89 2S -0.04226 0.05510 0.10521 0.03309 -0.07002 90 13 H 1S -0.22937 -0.21467 0.54736 0.28244 -0.10401 91 2S 0.04228 0.05539 -0.10513 0.03300 0.07005 81 82 83 84 85 V V V V V Eigenvalues -- 2.50191 2.55826 2.60557 2.77278 2.96546 1 1 C 1S 0.01215 -0.06187 -0.00001 -0.05188 0.00327 2 2S 0.02030 -0.09341 -0.00005 0.11540 0.12597 3 2PX -0.02115 0.21751 0.00005 0.22446 -0.02706 4 2PY 0.03055 -0.12996 -0.00003 -0.12230 0.02872 5 2PZ -0.00001 -0.00003 0.00094 -0.00002 0.00000 6 3S -0.11087 1.54972 0.00042 0.77016 -0.48539 7 3PX -0.12751 0.80473 0.00019 0.42339 -0.10356 8 3PY 0.20318 -0.33659 -0.00002 -0.31443 0.08865 9 3PZ -0.00003 -0.00011 -0.00433 0.00000 0.00005 10 4XX -0.39374 0.52867 0.00010 0.21035 -0.04063 11 4YY 0.14852 -0.18906 0.00001 -0.07239 -0.03686 12 4ZZ 0.26300 -0.47190 -0.00013 -0.30465 0.00401 13 4XY -0.01372 -0.39363 -0.00009 -0.48620 0.06434 14 4XZ -0.00006 -0.00007 0.09594 -0.00008 0.00001 15 4YZ -0.00021 0.00004 -0.11962 0.00007 0.00000 16 2 C 1S 0.04422 0.07554 0.00002 0.01859 -0.01124 17 2S 0.36982 -0.07892 0.00001 0.06220 -0.01021 18 2PX -0.22129 0.08719 0.00002 0.24230 -0.03636 19 2PY -0.05532 -0.18959 -0.00004 0.01935 0.00397 20 2PZ -0.00001 -0.00003 0.03292 -0.00001 0.00000 21 3S -2.00513 -1.44342 -0.00039 -0.62647 0.27388 22 3PX -1.09193 0.65599 0.00014 0.60967 -0.32942 23 3PY -0.59901 -0.69194 -0.00019 0.02624 0.16883 24 3PZ -0.00003 -0.00011 -0.00229 -0.00007 0.00000 25 4XX -0.35592 -0.45164 -0.00008 -0.50124 0.00810 26 4YY 0.09118 -0.01751 -0.00001 0.39757 -0.05876 27 4ZZ 0.29201 0.64715 0.00013 0.14856 -0.02493 28 4XY -0.65522 0.25996 0.00003 0.66537 -0.10210 29 4XZ -0.00003 0.00005 0.24169 0.00006 -0.00001 30 4YZ 0.00015 -0.00006 -0.07444 -0.00001 0.00000 31 3 C 1S -0.12386 -0.07039 -0.00001 0.00324 -0.03681 32 2S -0.16315 -0.07307 -0.00001 -0.26473 -1.32923 33 2PX -0.11092 0.10041 0.00000 0.04585 0.08732 34 2PY -0.21094 -0.11712 -0.00003 -0.01811 -1.27941 35 2PZ -0.00001 -0.00004 0.22171 0.00000 0.00000 36 3S 2.30474 2.21052 0.00045 -0.93435 -1.41232 37 3PX -0.98505 0.97615 0.00010 0.19381 0.28300 38 3PY -0.93242 -0.28957 -0.00002 -0.43193 -1.19293 39 3PZ -0.00002 0.00001 0.22081 0.00004 0.00000 40 4XX 0.16577 0.59179 0.00015 -0.67606 0.34436 41 4YY 0.34865 -0.27279 -0.00010 0.55270 -0.75476 42 4ZZ -0.81211 -0.49198 -0.00007 0.12407 0.38927 43 4XY 0.01151 0.07233 -0.00001 -0.21073 0.35001 44 4XZ 0.00011 0.00010 -0.09874 -0.00003 0.00000 45 4YZ 0.00003 -0.00020 0.98421 0.00003 0.00000 46 4 C 1S 0.01957 0.06309 0.00001 -0.01315 -0.01566 47 2S -0.01894 0.19777 0.00003 0.16181 0.14552 48 2PX 0.11357 0.18995 0.00003 -0.10484 -0.03385 49 2PY -0.02926 -0.11705 -0.00002 0.06103 0.01713 50 2PZ 0.00001 0.00001 0.02588 0.00000 0.00000 51 3S -0.35699 -1.91464 -0.00029 -0.07877 -0.21615 52 3PX 0.17936 0.89311 0.00015 0.09533 0.06369 53 3PY -0.14466 -0.35762 -0.00005 0.17210 0.08518 54 3PZ 0.00001 0.00004 0.02569 -0.00001 0.00000 55 4XX -0.48922 -0.18399 0.00000 -0.16682 0.09545 56 4YY 0.15293 0.05198 0.00000 0.11392 -0.14075 57 4ZZ 0.39063 0.23846 0.00002 -0.03251 -0.10197 58 4XY -0.13125 0.56572 0.00012 -0.41758 -0.00251 59 4XZ -0.00003 0.00002 -0.16472 -0.00001 0.00001 60 4YZ -0.00006 -0.00001 -0.04127 -0.00002 -0.00001 61 5 H 1S 0.22668 -0.12994 -0.00004 0.16502 -0.00114 62 2S 0.01941 0.09673 0.00001 -0.15698 0.01960 63 6 H 1S -0.17201 0.08203 -0.02592 -0.01267 0.03289 64 2S 0.04626 0.01332 -0.02180 0.04684 0.02336 65 7 H 1S -0.17195 0.08208 0.02596 -0.01268 0.03290 66 2S 0.04623 0.01328 0.02179 0.04683 0.02335 67 8 O 1S 0.00871 0.00631 0.00000 -0.00265 -0.01919 68 2S -0.32711 0.22280 0.00009 -0.63606 -0.77949 69 2PX -0.09187 0.04608 0.00000 -0.02757 0.02749 70 2PY 0.21537 -0.12060 -0.00005 0.30503 -0.31571 71 2PZ 0.00000 0.00001 -0.01374 0.00000 0.00000 72 3S 0.31216 -0.53176 -0.00017 1.27958 3.00146 73 3PX 0.36425 -0.28666 -0.00001 0.04631 0.06744 74 3PY -0.14348 0.18624 0.00007 -0.61167 -1.79795 75 3PZ 0.00000 0.00007 -0.43200 -0.00002 0.00000 76 4XX -0.09628 -0.11097 -0.00002 -0.04719 -0.57483 77 4YY 0.05491 0.09595 0.00001 0.13988 1.54844 78 4ZZ -0.00386 0.13820 0.00003 -0.21233 -0.54817 79 4XY -0.26981 0.21127 -0.00001 -0.02606 -0.07821 80 4XZ -0.00004 0.00001 -0.09659 0.00000 0.00000 81 4YZ 0.00000 -0.00020 0.96193 0.00003 0.00000 82 9 H 1S -0.02487 -0.15336 -0.06554 -0.04979 -0.01138 83 2S 0.09431 -0.01982 0.01510 0.07676 -0.00010 84 10 H 1S -0.02503 -0.15339 0.06547 -0.04980 -0.01139 85 2S 0.09437 -0.01986 -0.01509 0.07673 -0.00008 86 11 H 1S 0.12020 -0.02762 0.00000 0.09421 0.02091 87 2S -0.11808 0.00531 0.00001 -0.03980 0.03090 88 12 H 1S -0.12178 0.07958 0.05171 0.03530 0.00931 89 2S 0.00763 -0.05545 -0.01466 0.01999 0.06839 90 13 H 1S -0.12198 0.07952 -0.05170 0.03536 0.00932 91 2S 0.00767 -0.05546 0.01457 0.02001 0.06844 86 87 88 89 90 V V V V V Eigenvalues -- 3.00604 3.95561 4.09340 4.23604 4.36658 1 1 C 1S 0.01011 -0.06949 -0.18990 0.33714 0.25860 2 2S 0.08789 0.56754 1.20876 -1.85043 -1.40589 3 2PX -0.01709 -0.00039 0.03056 0.02350 0.07031 4 2PY 0.01531 0.03502 -0.01193 0.01723 -0.01817 5 2PZ 0.00001 0.00002 0.00000 0.00001 0.00001 6 3S -0.44916 -0.14347 0.39118 -1.80976 -1.96035 7 3PX -0.29874 -0.18073 -0.18750 -0.07313 -0.21268 8 3PY -0.05616 0.04928 0.14077 -0.02848 0.09090 9 3PZ -0.00007 -0.00006 0.00003 -0.00005 -0.00001 10 4XX -0.13248 -0.30731 -0.67474 1.23078 1.07783 11 4YY 0.14450 -0.29417 -0.74455 1.24889 0.98589 12 4ZZ -0.02800 -0.30696 -0.75140 1.28417 0.94574 13 4XY -0.02170 0.04997 -0.05227 0.04451 -0.06735 14 4XZ 0.00002 0.00001 -0.00001 0.00001 0.00000 15 4YZ 0.00004 0.00002 0.00001 0.00000 0.00002 16 2 C 1S 0.02780 0.04696 -0.23451 0.20259 -0.20074 17 2S -0.38185 -0.27779 1.31627 -1.00402 0.93028 18 2PX -0.17237 -0.03368 0.04056 0.10883 0.08781 19 2PY -0.09827 0.00529 0.04871 0.00587 0.01743 20 2PZ -0.00001 0.00000 0.00001 0.00000 0.00000 21 3S 0.78763 -0.24471 0.80876 -1.17090 1.60853 22 3PX -0.09017 -0.50754 -0.38157 -0.54422 -0.36227 23 3PY 0.32046 0.36340 0.12173 0.09710 0.24290 24 3PZ 0.00008 0.00004 -0.00002 0.00003 -0.00001 25 4XX -0.31752 0.08645 -0.78131 0.66293 -0.81938 26 4YY 0.32425 0.23235 -0.79611 0.74308 -0.63645 27 4ZZ 0.23553 0.21075 -0.92601 0.76966 -0.72329 28 4XY -0.34523 -0.08832 0.03473 0.13150 0.16772 29 4XZ -0.00003 -0.00002 -0.00001 0.00001 0.00001 30 4YZ -0.00001 0.00001 0.00001 0.00000 0.00000 31 3 C 1S 0.01274 0.15002 -0.27324 -0.09513 -0.23910 32 2S 0.29465 -1.38524 1.47439 0.34578 1.17546 33 2PX -0.14313 -0.00886 0.00683 0.12184 -0.06153 34 2PY 0.21072 0.02658 -0.15154 -0.07826 -0.16750 35 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00001 36 3S -0.14354 -2.43950 -0.32746 -0.49853 -0.19143 37 3PX 0.49241 0.25206 0.20925 -0.50206 0.66773 38 3PY 0.50820 -2.22215 -1.16838 -0.91336 -1.27177 39 3PZ 0.00000 -0.00002 0.00000 -0.00003 0.00002 40 4XX -0.33536 0.67846 -0.86391 -0.24696 -0.97287 41 4YY 0.38610 0.85155 -1.14628 -0.39005 -1.01821 42 4ZZ -0.05626 0.75249 -0.94035 -0.28621 -0.77270 43 4XY 1.10214 -0.00644 0.03451 -0.17446 0.19664 44 4XZ -0.00001 0.00000 0.00001 0.00000 -0.00002 45 4YZ 0.00005 0.00000 0.00000 -0.00001 0.00001 46 4 C 1S -0.03979 0.06523 -0.24420 -0.29612 0.29105 47 2S 0.19829 -0.28330 1.50683 1.59561 -1.57177 48 2PX -0.20581 0.02350 -0.04699 0.02316 -0.10637 49 2PY 0.07232 -0.00394 0.03016 0.01826 0.04886 50 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 51 3S 0.02384 -0.53906 0.71125 1.74832 -2.22989 52 3PX -0.25954 0.26252 0.27404 -0.01779 0.34928 53 3PY -0.13288 0.34020 0.09471 0.14764 0.08193 54 3PZ -0.00001 0.00002 0.00004 0.00002 0.00000 55 4XX 0.40270 0.07484 -0.88047 -1.13362 1.21478 56 4YY -0.30764 0.27240 -0.91248 -1.05902 1.12114 57 4ZZ -0.25686 0.27911 -0.96412 -1.11217 1.07044 58 4XY -0.19122 -0.01902 -0.09178 -0.03548 -0.12256 59 4XZ 0.00004 -0.00001 0.00001 0.00000 0.00001 60 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 61 5 H 1S 0.04608 0.00795 0.09179 0.05908 -0.02895 62 2S 0.12597 -0.10704 -0.32696 -0.34696 0.22833 63 6 H 1S 0.07307 -0.04019 0.08627 0.04929 -0.02534 64 2S -0.04624 0.17874 -0.21354 -0.32120 0.36081 65 7 H 1S 0.07307 -0.04018 0.08629 0.04930 -0.02535 66 2S -0.04624 0.17875 -0.21353 -0.32118 0.36081 67 8 O 1S 0.00890 -0.51103 -0.17003 -0.14512 -0.17701 68 2S 0.12187 -0.53369 -0.13120 -0.21351 -0.30951 69 2PX -0.01778 -0.03040 0.00530 0.01832 0.01055 70 2PY 0.07340 0.33580 -0.08692 0.02777 -0.03603 71 2PZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 72 3S -0.62540 6.59923 2.50290 2.16425 2.89294 73 3PX -0.54973 0.12777 0.06153 0.13433 -0.04554 74 3PY 0.28342 -1.45264 -0.71104 -0.59901 -0.93838 75 3PZ -0.00001 0.00000 -0.00001 0.00002 0.00001 76 4XX -0.01081 -1.76523 -0.61931 -0.49329 -0.62411 77 4YY -0.13323 -1.49987 -0.29500 -0.31240 -0.22783 78 4ZZ 0.09983 -1.75409 -0.57129 -0.52986 -0.67899 79 4XY 0.83129 -0.02572 -0.03536 -0.06781 0.02620 80 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.10911 -0.03514 0.08616 -0.03854 0.00031 83 2S 0.05221 0.15439 -0.21372 0.27309 -0.24062 84 10 H 1S -0.10908 -0.03515 0.08616 -0.03854 0.00031 85 2S 0.05224 0.15442 -0.21374 0.27311 -0.24066 86 11 H 1S 0.00269 0.03311 0.08768 -0.07770 -0.02674 87 2S -0.08246 -0.09616 -0.18564 0.29763 0.27431 88 12 H 1S 0.05017 0.06325 0.08350 -0.06855 -0.00934 89 2S 0.01469 -0.03280 -0.19666 0.37806 0.29547 90 13 H 1S 0.05017 0.06332 0.08353 -0.06853 -0.00930 91 2S 0.01463 -0.03296 -0.19670 0.37799 0.29542 91 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0.00011 0.00000 0.00000 0.00000 0.61366 71 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.04028 0.44557 0.00000 0.00000 73 3PX 0.00139 0.00000 0.00000 0.28180 0.00000 74 3PY 0.00062 0.00000 0.00000 0.00000 0.16002 75 3PZ -0.00093 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00038 -0.00608 0.00000 0.00000 77 4YY 0.00001 -0.00035 -0.00565 0.00000 0.00000 78 4ZZ 0.00000 -0.00047 -0.00298 0.00000 0.00000 79 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00032 0.00000 0.00003 0.00007 0.00020 84 10 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 85 2S 0.00121 0.00000 0.00003 0.00007 0.00020 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00003 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00007 0.00031 -0.00001 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00001 0.00000 0.00007 0.00031 -0.00001 71 72 73 74 75 71 2PZ 0.54334 72 3S 0.00000 0.74637 73 3PX 0.00000 0.00000 0.38108 74 3PY 0.00000 0.00000 0.00000 0.16809 75 3PZ 0.17587 0.00000 0.00000 0.00000 0.22710 76 4XX 0.00000 -0.00823 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.01793 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00341 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00001 0.00002 0.00005 -0.00005 83 2S -0.00012 -0.00002 0.00067 0.00132 -0.00097 84 10 H 1S 0.00000 0.00001 0.00002 0.00005 -0.00005 85 2S -0.00012 -0.00002 0.00067 0.00132 -0.00097 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00012 0.00038 0.00001 0.00000 88 12 H 1S 0.00000 -0.00004 -0.00010 0.00001 0.00001 89 2S 0.00012 0.00038 0.00206 0.00000 0.00077 90 13 H 1S 0.00000 -0.00004 -0.00010 0.00001 0.00001 91 2S 0.00012 0.00038 0.00206 0.00000 0.00077 76 77 78 79 80 76 4XX 0.00051 77 4YY -0.00001 0.00330 78 4ZZ 0.00011 -0.00004 0.00027 79 4XY 0.00000 0.00000 0.00000 0.00162 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00002 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00002 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 -0.00001 0.00000 0.00001 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00001 -0.00001 0.00000 0.00001 0.00000 81 82 83 84 85 81 4YZ 0.00216 82 9 H 1S 0.00000 0.21198 83 2S -0.00002 0.10908 0.14831 84 10 H 1S 0.00000 -0.00039 -0.00685 0.21198 85 2S -0.00002 -0.00685 -0.01995 0.10908 0.14831 86 11 H 1S 0.00000 -0.00001 -0.00048 -0.00001 -0.00048 87 2S 0.00000 -0.00037 -0.00162 -0.00037 -0.00163 88 12 H 1S 0.00000 -0.00001 -0.00052 0.00000 0.00036 89 2S 0.00000 -0.00050 -0.00272 0.00036 0.00398 90 13 H 1S 0.00000 0.00000 0.00036 -0.00001 -0.00052 91 2S 0.00000 0.00036 0.00398 -0.00050 -0.00271 86 87 88 89 90 86 11 H 1S 0.21250 87 2S 0.11117 0.15134 88 12 H 1S -0.00043 -0.00693 0.21087 89 2S -0.00611 -0.01716 0.10287 0.13077 90 13 H 1S -0.00043 -0.00693 -0.00039 -0.00593 0.21086 91 2S -0.00611 -0.01715 -0.00593 -0.01597 0.10286 91 91 2S 0.13075 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67777 3 2PX 0.68902 4 2PY 0.71493 5 2PZ 0.72459 6 3S 0.62855 7 3PX 0.28771 8 3PY 0.31962 9 3PZ 0.37111 10 4XX -0.00065 11 4YY -0.00045 12 4ZZ 0.00568 13 4XY 0.01007 14 4XZ 0.00193 15 4YZ 0.01110 16 2 C 1S 1.99212 17 2S 0.68015 18 2PX 0.69781 19 2PY 0.70963 20 2PZ 0.71072 21 3S 0.61222 22 3PX 0.25156 23 3PY 0.32329 24 3PZ 0.34467 25 4XX -0.00279 26 4YY -0.00244 27 4ZZ 0.00496 28 4XY 0.00951 29 4XZ 0.00352 30 4YZ 0.01243 31 3 C 1S 1.99214 32 2S 0.73391 33 2PX 0.74229 34 2PY 0.74087 35 2PZ 0.45303 36 3S 0.40580 37 3PX 0.12396 38 3PY 0.04021 39 3PZ 0.27052 40 4XX -0.00346 41 4YY 0.01236 42 4ZZ -0.02637 43 4XY 0.03952 44 4XZ 0.00379 45 4YZ 0.01658 46 4 C 1S 1.99190 47 2S 0.67877 48 2PX 0.70400 49 2PY 0.72890 50 2PZ 0.71266 51 3S 0.65161 52 3PX 0.31108 53 3PY 0.36326 54 3PZ 0.35876 55 4XX -0.00024 56 4YY 0.00107 57 4ZZ 0.00541 58 4XY 0.00934 59 4XZ 0.00130 60 4YZ 0.01010 61 5 H 1S 0.52145 62 2S 0.29901 63 6 H 1S 0.52029 64 2S 0.31325 65 7 H 1S 0.52029 66 2S 0.31325 67 8 O 1S 1.99253 68 2S 0.91068 69 2PX 1.14465 70 2PY 0.93400 71 2PZ 0.78588 72 3S 1.03615 73 3PX 0.67266 74 3PY 0.43071 75 3PZ 0.53109 76 4XX -0.01484 77 4YY 0.00037 78 4ZZ -0.00789 79 4XY 0.00709 80 4XZ 0.00014 81 4YZ 0.01076 82 9 H 1S 0.52393 83 2S 0.31949 84 10 H 1S 0.52393 85 2S 0.31948 86 11 H 1S 0.52763 87 2S 0.33315 88 12 H 1S 0.52500 89 2S 0.31381 90 13 H 1S 0.52499 91 2S 0.31379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033732 0.343135 -0.027213 0.006061 -0.000174 -0.000081 2 C 0.343135 5.336872 0.287017 -0.145516 0.006201 0.003983 3 C -0.027213 0.287017 4.466907 0.329766 -0.018225 -0.022650 4 C 0.006061 -0.145516 0.329766 5.360000 0.347666 0.352164 5 H -0.000174 0.006201 -0.018225 0.347666 0.522839 -0.021824 6 H -0.000081 0.003983 -0.022650 0.352164 -0.021824 0.547525 7 H -0.000081 0.003984 -0.022648 0.352166 -0.021822 -0.027893 8 O 0.008739 -0.098525 0.608115 -0.079938 0.006047 0.001334 9 H -0.032918 0.355166 -0.026446 0.002610 -0.000125 0.001300 10 H -0.032917 0.355167 -0.026442 0.002609 -0.000125 -0.000300 11 H 0.365568 -0.029696 0.004489 -0.000077 0.000001 -0.000004 12 H 0.384492 -0.035204 -0.003757 0.000222 -0.000001 -0.000012 13 H 0.384492 -0.035215 -0.003759 0.000223 -0.000001 -0.000002 7 8 9 10 11 12 1 C -0.000081 0.008739 -0.032918 -0.032917 0.365568 0.384492 2 C 0.003984 -0.098525 0.355166 0.355167 -0.029696 -0.035204 3 C -0.022648 0.608115 -0.026446 -0.026442 0.004489 -0.003757 4 C 0.352166 -0.079938 0.002610 0.002609 -0.000077 0.000222 5 H -0.021822 0.006047 -0.000125 -0.000125 0.000001 -0.000001 6 H -0.027893 0.001334 0.001300 -0.000300 -0.000004 -0.000012 7 H 0.547516 0.001335 -0.000300 0.001300 -0.000004 -0.000002 8 O 0.001335 7.976699 0.001216 0.001215 0.000540 0.003586 9 H -0.000300 0.001216 0.578465 -0.034032 -0.002482 -0.003738 10 H 0.001300 0.001215 -0.034032 0.578454 -0.002488 0.004696 11 H -0.000004 0.000540 -0.002482 -0.002488 0.586178 -0.030624 12 H -0.000002 0.003586 -0.003738 0.004696 -0.030624 0.547376 13 H -0.000012 0.003597 0.004697 -0.003732 -0.030618 -0.028227 13 1 C 0.384492 2 C -0.035215 3 C -0.003759 4 C 0.000223 5 H -0.000001 6 H -0.000002 7 H -0.000012 8 O 0.003597 9 H 0.004697 10 H -0.003732 11 H -0.030618 12 H -0.028227 13 H 0.547342 Mulliken charges: 1 1 C -0.432834 2 C -0.347369 3 C 0.454846 4 C -0.527957 5 H 0.179542 6 H 0.166461 7 H 0.166463 8 O -0.433960 9 H 0.156588 10 H 0.156595 11 H 0.139218 12 H 0.161192 13 H 0.161216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028791 2 C -0.034186 3 C 0.454846 4 C -0.015491 8 O -0.433960 Electronic spatial extent (au): = 491.3784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2265 Y= -2.6809 Z= 0.0000 Tot= 2.6905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8754 YY= -34.6504 ZZ= -30.2724 XY= -1.1090 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7240 YY= -3.0510 ZZ= 1.3270 XY= -1.1090 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6281 YYY= -1.2062 ZZZ= 0.0004 XYY= -0.7577 XXY= 1.3172 XXZ= 0.0000 XZZ= 0.9092 YZZ= 1.0780 YYZ= -0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.7729 YYYY= -162.1511 ZZZZ= -48.4494 XXXY= 6.4756 XXXZ= 0.0008 YYYX= -0.7738 YYYZ= -0.0005 ZZZX= -0.0014 ZZZY= 0.0003 XXYY= -98.6185 XXZZ= -81.3245 YYZZ= -31.0734 XXYZ= 0.0013 YYXZ= 0.0010 ZZXY= -1.6812 N-N= 1.755079710968D+02 E-N=-8.917690058392D+02 KE= 2.302531731385D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.135953 29.027533 2 O -10.274157 15.885682 3 O -10.195460 15.883934 4 O -10.189870 15.880801 5 O -10.175879 15.882429 6 O -1.035354 2.647398 7 O -0.782515 1.455725 8 O -0.735170 1.378968 9 O -0.639446 1.375968 10 O -0.521677 1.710755 11 O -0.468786 0.950699 12 O -0.467450 1.247583 13 O -0.435910 1.593297 14 O -0.421250 0.998950 15 O -0.403222 1.422647 16 O -0.362995 1.346142 17 O -0.361099 1.334749 18 O -0.358958 1.317486 19 O -0.341896 1.525512 20 O -0.243454 2.260329 21 V -0.009759 1.864810 22 V 0.085087 0.910904 23 V 0.122101 1.047334 24 V 0.147285 0.970082 25 V 0.154512 0.967802 26 V 0.159146 1.121829 27 V 0.172780 0.955558 28 V 0.175017 1.045522 29 V 0.195305 0.963046 30 V 0.220126 1.790033 31 V 0.235701 1.467117 32 V 0.299268 1.695365 33 V 0.336666 1.642600 34 V 0.487059 1.834741 35 V 0.534789 1.751557 36 V 0.548076 2.031207 37 V 0.548373 1.755458 38 V 0.591897 2.215081 39 V 0.616268 1.936741 40 V 0.629158 2.790552 41 V 0.633741 1.924516 42 V 0.698322 3.208361 43 V 0.759391 2.371077 44 V 0.785822 2.387445 45 V 0.794259 2.422447 46 V 0.838971 2.457848 47 V 0.860711 2.565048 48 V 0.879139 2.381981 49 V 0.888623 2.592552 50 V 0.904882 2.539075 51 V 0.905415 2.523895 52 V 0.932131 2.643524 53 V 0.954696 2.636092 54 V 0.959675 2.447317 55 V 0.977604 2.523803 56 V 1.047391 3.157822 57 V 1.094022 2.262315 58 V 1.136827 2.866995 59 V 1.385005 2.535712 60 V 1.408543 2.489634 61 V 1.425605 2.606967 62 V 1.517465 2.740061 63 V 1.571655 2.771606 64 V 1.684999 2.860870 65 V 1.776298 2.829290 66 V 1.780147 3.094350 67 V 1.786023 3.304635 68 V 1.864191 3.065071 69 V 1.898696 3.139412 70 V 1.909130 3.153803 71 V 1.970567 3.243757 72 V 1.972778 3.193704 73 V 2.088526 3.565830 74 V 2.095393 3.366673 75 V 2.173015 3.590874 76 V 2.240065 3.611989 77 V 2.295008 3.745381 78 V 2.318715 3.657186 79 V 2.324613 3.821405 80 V 2.409017 3.746326 81 V 2.501908 4.148051 82 V 2.558260 4.203692 83 V 2.605568 3.849514 84 V 2.772780 4.565660 85 V 2.965459 5.089095 86 V 3.006037 4.541415 87 V 3.955607 10.435898 88 V 4.093400 10.319607 89 V 4.236042 10.372317 90 V 4.366578 10.433667 91 V 4.495113 10.330711 Total kinetic energy from orbitals= 2.302531731385D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114011/Gau-9877.EIn" output file "/scratch/webmo-13362/114011/Gau-9877.EOu" message file "/scratch/webmo-13362/114011/Gau-9877.EMs" fchk file "/scratch/webmo-13362/114011/Gau-9877.EFC" mat. el file "/scratch/webmo-13362/114011/Gau-9877.EUF" Writing Wrt12E file "/scratch/webmo-13362/114011/Gau-9877.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4186 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H8O 2-butanone C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17586 2 C 1 s Val( 2s) 1.10546 -0.18041 3 C 1 s Ryd( 3s) 0.00039 1.26314 4 C 1 s Ryd( 4s) 0.00003 4.25717 5 C 1 px Val( 2p) 1.10592 -0.05566 6 C 1 px Ryd( 3p) 0.00229 0.62963 7 C 1 py Val( 2p) 1.20349 -0.06846 8 C 1 py Ryd( 3p) 0.00204 0.66136 9 C 1 pz Val( 2p) 1.25319 -0.07776 10 C 1 pz Ryd( 3p) 0.00149 0.63955 11 C 1 dxy Ryd( 3d) 0.00118 2.20530 12 C 1 dxz Ryd( 3d) 0.00009 1.81562 13 C 1 dyz Ryd( 3d) 0.00150 2.17761 14 C 1 dx2y2 Ryd( 3d) 0.00035 1.93297 15 C 1 dz2 Ryd( 3d) 0.00100 2.08996 16 C 2 s Cor( 1s) 2.00000 -10.19544 17 C 2 s Val( 2s) 1.06808 -0.18315 18 C 2 s Ryd( 3s) 0.00068 1.40030 19 C 2 s Ryd( 4s) 0.00004 4.30948 20 C 2 px Val( 2p) 1.06976 -0.06431 21 C 2 px Ryd( 3p) 0.00168 0.66535 22 C 2 py Val( 2p) 1.16559 -0.07989 23 C 2 py Ryd( 3p) 0.00097 0.62045 24 C 2 pz Val( 2p) 1.23868 -0.09671 25 C 2 pz Ryd( 3p) 0.00127 0.77009 26 C 2 dxy Ryd( 3d) 0.00092 2.25065 27 C 2 dxz Ryd( 3d) 0.00032 1.83031 28 C 2 dyz Ryd( 3d) 0.00157 2.17237 29 C 2 dx2y2 Ryd( 3d) 0.00064 2.06251 30 C 2 dz2 Ryd( 3d) 0.00072 2.10361 31 C 3 s Cor( 1s) 2.00000 -10.27413 32 C 3 s Val( 2s) 0.86482 -0.11873 33 C 3 s Ryd( 3s) 0.00443 1.16266 34 C 3 s Ryd( 4s) 0.00020 3.86297 35 C 3 px Val( 2p) 1.00201 -0.02752 36 C 3 px Ryd( 3p) 0.00459 0.85094 37 C 3 py Val( 2p) 0.79752 0.05602 38 C 3 py Ryd( 3p) 0.01828 0.74080 39 C 3 pz Val( 2p) 0.71820 -0.10861 40 C 3 pz Ryd( 3p) 0.00204 0.62328 41 C 3 dxy Ryd( 3d) 0.00344 2.46251 42 C 3 dxz Ryd( 3d) 0.00027 1.88644 43 C 3 dyz Ryd( 3d) 0.00194 2.11191 44 C 3 dx2y2 Ryd( 3d) 0.00163 2.38450 45 C 3 dz2 Ryd( 3d) 0.00036 2.21622 46 C 4 s Cor( 1s) 2.00000 -10.18985 47 C 4 s Val( 2s) 1.13748 -0.20888 48 C 4 s Ryd( 3s) 0.00033 1.41022 49 C 4 s Ryd( 4s) 0.00002 4.11827 50 C 4 px Val( 2p) 1.14665 -0.08412 51 C 4 px Ryd( 3p) 0.00127 0.58147 52 C 4 py Val( 2p) 1.23419 -0.09280 53 C 4 py Ryd( 3p) 0.00147 0.64432 54 C 4 pz Val( 2p) 1.24097 -0.10092 55 C 4 pz Ryd( 3p) 0.00011 0.63201 56 C 4 dxy Ryd( 3d) 0.00110 2.20384 57 C 4 dxz Ryd( 3d) 0.00009 1.76335 58 C 4 dyz Ryd( 3d) 0.00148 2.14679 59 C 4 dx2y2 Ryd( 3d) 0.00061 1.99815 60 C 4 dz2 Ryd( 3d) 0.00089 2.08277 61 H 5 s Val( 1s) 0.74209 0.10628 62 H 5 s Ryd( 2s) 0.00162 0.65085 63 H 6 s Val( 1s) 0.75208 0.07924 64 H 6 s Ryd( 2s) 0.00071 0.65423 65 H 7 s Val( 1s) 0.75208 0.07925 66 H 7 s Ryd( 2s) 0.00071 0.65421 67 O 8 s Cor( 1s) 2.00000 -19.13581 68 O 8 s Val( 2s) 1.69688 -0.65858 69 O 8 s Ryd( 3s) 0.00049 1.78317 70 O 8 s Ryd( 4s) 0.00003 3.60204 71 O 8 px Val( 2p) 1.88230 -0.24918 72 O 8 px Ryd( 3p) 0.00227 1.19645 73 O 8 py Val( 2p) 1.60750 -0.27924 74 O 8 py Ryd( 3p) 0.00024 1.22818 75 O 8 pz Val( 2p) 1.34110 -0.23474 76 O 8 pz Ryd( 3p) 0.00025 1.02849 77 O 8 dxy Ryd( 3d) 0.00344 2.16209 78 O 8 dxz Ryd( 3d) 0.00004 1.83018 79 O 8 dyz Ryd( 3d) 0.00387 2.00520 80 O 8 dx2y2 Ryd( 3d) 0.00402 2.41890 81 O 8 dz2 Ryd( 3d) 0.00118 2.05749 82 H 9 s Val( 1s) 0.75004 0.08404 83 H 9 s Ryd( 2s) 0.00125 0.65987 84 H 10 s Val( 1s) 0.75004 0.08404 85 H 10 s Ryd( 2s) 0.00125 0.65987 86 H 11 s Val( 1s) 0.76695 0.10173 87 H 11 s Ryd( 2s) 0.00081 0.65680 88 H 12 s Val( 1s) 0.75937 0.11215 89 H 12 s Ryd( 2s) 0.00115 0.66955 90 H 13 s Val( 1s) 0.75935 0.11217 91 H 13 s Ryd( 2s) 0.00116 0.66958 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67841 2.00000 4.66806 0.01035 6.67841 C 2 -0.55094 2.00000 4.54212 0.00883 6.55094 C 3 0.58025 2.00000 3.38256 0.03719 5.41975 C 4 -0.76665 2.00000 4.75928 0.00738 6.76665 H 5 0.25630 0.00000 0.74209 0.00162 0.74370 H 6 0.24721 0.00000 0.75208 0.00071 0.75279 H 7 0.24721 0.00000 0.75208 0.00071 0.75279 O 8 -0.54359 2.00000 6.52778 0.01581 8.54359 H 9 0.24871 0.00000 0.75004 0.00125 0.75129 H 10 0.24871 0.00000 0.75004 0.00125 0.75129 H 11 0.23223 0.00000 0.76695 0.00081 0.76777 H 12 0.23948 0.00000 0.75937 0.00115 0.76052 H 13 0.23949 0.00000 0.75935 0.00116 0.76051 ==================================================================== * Total * 0.00000 9.99999 29.91179 0.08822 40.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 29.91179 ( 99.7060% of 30) Natural Minimal Basis 39.91178 ( 99.7795% of 40) Natural Rydberg Basis 0.08822 ( 0.2205% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56)3p( 0.01) C 2 [core]2s( 1.07)2p( 3.47) C 3 [core]2s( 0.86)2p( 2.52)3p( 0.02)3d( 0.01) C 4 [core]2s( 1.14)2p( 3.62) H 5 1s( 0.74) H 6 1s( 0.75) H 7 1s( 0.75) O 8 [core]2s( 1.70)2p( 4.83)3d( 0.01) H 9 1s( 0.75) H 10 1s( 0.75) H 11 1s( 0.77) H 12 1s( 0.76) H 13 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 37.76684 2.23316 5 11 0 4 3 3 2 2 1.88 39.66391 0.33609 5 13 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 29.66392 ( 98.880% of 30) ================== ============================= Total Lewis 39.66391 ( 99.160% of 40) ----------------------------------------------------- Valence non-Lewis 0.28264 ( 0.707% of 40) Rydberg non-Lewis 0.05345 ( 0.134% of 40) ================== ============================= Total non-Lewis 0.33609 ( 0.840% of 40) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) O 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.97770) LP ( 1) O 8 s( 56.76%)p 0.76( 43.19%)d 0.00( 0.05%) 0.0000 0.7533 0.0082 -0.0007 -0.0521 0.0005 0.6551 0.0004 0.0000 0.0000 0.0032 0.0000 0.0000 0.0184 0.0132 7. (1.88869) LP ( 2) O 8 s( 0.01%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0085 0.0024 0.0000 -0.9950 -0.0125 -0.0890 -0.0015 0.0000 0.0000 0.0415 0.0000 0.0000 -0.0071 0.0000 8. (1.99023) BD ( 1) C 1- C 2 ( 48.59%) 0.6971* C 1 s( 27.95%)p 2.58( 71.99%)d 0.00( 0.05%) 0.0000 0.5285 -0.0126 0.0023 0.7426 0.0027 -0.4101 -0.0159 -0.0001 0.0000 -0.0173 0.0000 0.0000 0.0106 -0.0117 ( 51.41%) 0.7170* C 2 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.04%) 0.0000 0.5357 -0.0154 -0.0024 -0.7374 -0.0116 0.4104 -0.0074 0.0001 0.0000 -0.0154 0.0000 0.0000 0.0075 -0.0106 9. (1.98939) BD ( 1) C 1- H 11 ( 61.61%) 0.7849* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.09%) 0.0000 0.4898 0.0017 -0.0008 -0.6613 -0.0049 -0.5673 0.0127 -0.0003 0.0000 0.0252 0.0000 0.0000 0.0019 -0.0154 ( 38.39%) 0.6196* H 11 s(100.00%) 1.0000 0.0004 10. (1.99015) BD ( 1) C 1- H 12 ( 62.06%) 0.7878* C 1 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 0.4902 0.0044 -0.0006 -0.0700 -0.0133 0.5040 0.0031 0.7069 -0.0070 -0.0020 -0.0020 0.0237 -0.0075 0.0148 ( 37.94%) 0.6160* H 12 s(100.00%) 1.0000 0.0013 11. (1.99015) BD ( 1) C 1- H 13 ( 62.06%) 0.7878* C 1 s( 24.03%)p 3.16( 75.88%)d 0.00( 0.08%) 0.0000 0.4902 0.0044 -0.0006 -0.0698 -0.0133 0.5046 0.0031 -0.7065 0.0070 -0.0020 0.0020 -0.0237 -0.0075 0.0148 ( 37.94%) 0.6160* H 13 s(100.00%) 1.0000 0.0013 12. (1.98887) BD ( 1) C 2- C 3 ( 51.72%) 0.7191* C 2 s( 26.12%)p 2.83( 73.82%)d 0.00( 0.06%) 0.0000 0.5110 0.0002 -0.0013 0.6702 0.0025 0.5376 -0.0043 0.0000 0.0000 0.0213 0.0000 0.0000 0.0066 -0.0114 ( 48.28%) 0.6949* C 3 s( 34.82%)p 1.87( 65.12%)d 0.00( 0.06%) 0.0000 0.5899 0.0151 -0.0011 -0.6652 0.0017 -0.4568 0.0087 0.0000 0.0000 0.0214 0.0000 0.0000 0.0044 -0.0097 13. (1.96695) BD ( 1) C 2- H 9 ( 62.27%) 0.7891* C 2 s( 22.59%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 0.4752 0.0057 0.0018 0.0554 -0.0068 -0.5204 -0.0054 0.7066 -0.0074 -0.0033 0.0068 -0.0235 -0.0088 0.0134 ( 37.73%) 0.6142* H 9 s(100.00%) 1.0000 0.0022 14. (1.96695) BD ( 1) C 2- H 10 ( 62.27%) 0.7891* C 2 s( 22.59%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 0.4752 0.0057 0.0018 0.0554 -0.0068 -0.5203 -0.0054 -0.7067 0.0074 -0.0033 -0.0068 0.0235 -0.0088 0.0134 ( 37.73%) 0.6142* H 10 s(100.00%) 1.0000 0.0022 15. (1.99290) BD ( 1) C 3- C 4 ( 48.55%) 0.6968* C 3 s( 34.48%)p 1.90( 65.46%)d 0.00( 0.06%) 0.0000 0.5871 0.0129 -0.0002 0.7419 0.0053 -0.3220 0.0210 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0127 -0.0096 ( 51.45%) 0.7173* C 4 s( 27.37%)p 2.65( 72.56%)d 0.00( 0.06%) 0.0000 0.5232 -0.0007 -0.0027 -0.7672 0.0020 0.3701 0.0047 -0.0001 0.0000 -0.0169 0.0000 0.0000 0.0151 -0.0113 16. (1.99701) BD ( 1) C 3- O 8 ( 33.63%) 0.5799* C 3 s( 30.56%)p 2.27( 69.27%)d 0.01( 0.17%) 0.0000 0.5511 -0.0439 0.0040 -0.0786 -0.0017 0.8257 0.0687 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0367 -0.0165 ( 66.37%) 0.8147* O 8 s( 43.21%)p 1.31( 56.47%)d 0.01( 0.31%) 0.0000 0.6572 -0.0142 0.0012 0.0725 -0.0019 -0.7479 0.0106 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0492 -0.0250 17. (1.98359) BD ( 2) C 3- O 8 ( 33.56%) 0.5793* C 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0397 0.0000 -0.0046 0.0483 0.0000 0.0000 ( 66.44%) 0.8151* O 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0114 0.0000 0.0050 -0.0539 0.0000 0.0000 18. (1.98990) BD ( 1) C 4- H 5 ( 62.85%) 0.7928* C 4 s( 25.04%)p 2.99( 74.89%)d 0.00( 0.08%) 0.0000 0.5004 -0.0011 0.0005 0.6280 0.0037 0.5953 -0.0115 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0012 -0.0145 ( 37.15%) 0.6095* H 5 s(100.00%) 1.0000 0.0014 19. (1.97572) BD ( 1) C 4- H 6 ( 62.12%) 0.7882* C 4 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 0.4876 -0.0004 0.0009 0.0892 0.0151 -0.5037 -0.0011 0.7067 0.0005 -0.0022 -0.0001 -0.0239 -0.0087 0.0139 ( 37.88%) 0.6155* H 6 s(100.00%) 1.0000 0.0007 20. (1.97572) BD ( 1) C 4- H 7 ( 62.12%) 0.7882* C 4 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 0.4876 -0.0004 0.0009 0.0893 0.0151 -0.5038 -0.0011 -0.7067 -0.0005 -0.0022 0.0001 0.0239 -0.0087 0.0139 ( 37.88%) 0.6155* H 7 s(100.00%) 1.0000 0.0007 ---------------- non-Lewis ---------------------------------------------------- 21. (0.00557) BD*( 1) C 1- C 2 ( 51.41%) 0.7170* C 1 s( 27.95%)p 2.58( 71.99%)d 0.00( 0.05%) 0.0000 0.5285 -0.0126 0.0023 0.7426 0.0027 -0.4101 -0.0159 -0.0001 0.0000 -0.0173 0.0000 0.0000 0.0106 -0.0117 ( 48.59%) -0.6971* C 2 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.04%) 0.0000 0.5357 -0.0154 -0.0024 -0.7374 -0.0116 0.4104 -0.0074 0.0001 0.0000 -0.0154 0.0000 0.0000 0.0075 -0.0106 22. (0.00509) BD*( 1) C 1- H 11 ( 38.39%) 0.6196* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.09%) 0.0000 -0.4898 -0.0017 0.0008 0.6613 0.0049 0.5673 -0.0127 0.0003 0.0000 -0.0252 0.0000 0.0000 -0.0019 0.0154 ( 61.61%) -0.7849* H 11 s(100.00%) -1.0000 -0.0004 23. (0.00691) BD*( 1) C 1- H 12 ( 37.94%) 0.6160* C 1 s( 24.03%)p 3.16( 75.89%)d 0.00( 0.08%) 0.0000 -0.4902 -0.0044 0.0006 0.0700 0.0133 -0.5040 -0.0031 -0.7069 0.0070 0.0020 0.0020 -0.0237 0.0075 -0.0148 ( 62.06%) -0.7878* H 12 s(100.00%) -1.0000 -0.0013 24. (0.00691) BD*( 1) C 1- H 13 ( 37.94%) 0.6160* C 1 s( 24.03%)p 3.16( 75.88%)d 0.00( 0.08%) 0.0000 -0.4902 -0.0044 0.0006 0.0698 0.0133 -0.5046 -0.0031 0.7065 -0.0070 0.0020 -0.0020 0.0237 0.0075 -0.0148 ( 62.06%) -0.7878* H 13 s(100.00%) -1.0000 -0.0013 25. (0.06656) BD*( 1) C 2- C 3 ( 48.28%) 0.6949* C 2 s( 26.12%)p 2.83( 73.82%)d 0.00( 0.06%) 0.0000 -0.5110 -0.0002 0.0013 -0.6702 -0.0025 -0.5376 0.0043 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0066 0.0114 ( 51.72%) -0.7191* C 3 s( 34.82%)p 1.87( 65.12%)d 0.00( 0.06%) 0.0000 -0.5899 -0.0151 0.0011 0.6652 -0.0017 0.4568 -0.0087 0.0000 0.0000 -0.0214 0.0000 0.0000 -0.0044 0.0097 26. (0.01284) BD*( 1) C 2- H 9 ( 37.73%) 0.6142* C 2 s( 22.59%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 -0.4752 -0.0057 -0.0018 -0.0554 0.0068 0.5204 0.0054 -0.7066 0.0074 0.0033 -0.0068 0.0235 0.0088 -0.0134 ( 62.27%) -0.7891* H 9 s(100.00%) -1.0000 -0.0022 27. (0.01284) BD*( 1) C 2- H 10 ( 37.73%) 0.6142* C 2 s( 22.59%)p 3.42( 77.33%)d 0.00( 0.09%) 0.0000 -0.4752 -0.0057 -0.0018 -0.0554 0.0068 0.5203 0.0054 0.7067 -0.0074 0.0033 0.0068 -0.0235 0.0088 -0.0134 ( 62.27%) -0.7891* H 10 s(100.00%) -1.0000 -0.0022 28. (0.05548) BD*( 1) C 3- C 4 ( 51.45%) 0.7173* C 3 s( 34.48%)p 1.90( 65.46%)d 0.00( 0.06%) 0.0000 0.5871 0.0129 -0.0002 0.7419 0.0053 -0.3220 0.0210 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0127 -0.0096 ( 48.55%) -0.6968* C 4 s( 27.37%)p 2.65( 72.56%)d 0.00( 0.06%) 0.0000 0.5232 -0.0007 -0.0027 -0.7672 0.0020 0.3701 0.0047 -0.0001 0.0000 -0.0169 0.0000 0.0000 0.0151 -0.0113 29. (0.01286) BD*( 1) C 3- O 8 ( 66.37%) 0.8147* C 3 s( 30.56%)p 2.27( 69.27%)d 0.01( 0.17%) 0.0000 0.5511 -0.0439 0.0040 -0.0786 -0.0017 0.8257 0.0687 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0367 -0.0165 ( 33.63%) -0.5799* O 8 s( 43.21%)p 1.31( 56.47%)d 0.01( 0.31%) 0.0000 0.6572 -0.0142 0.0012 0.0725 -0.0019 -0.7479 0.0106 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0492 -0.0250 30. (0.08111) BD*( 2) C 3- O 8 ( 66.44%) 0.8151* C 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0397 0.0000 -0.0046 0.0483 0.0000 0.0000 ( 33.56%) -0.5793* O 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0114 0.0000 0.0050 -0.0539 0.0000 0.0000 31. (0.00465) BD*( 1) C 4- H 5 ( 37.15%) 0.6095* C 4 s( 25.04%)p 2.99( 74.89%)d 0.00( 0.08%) 0.0000 -0.5004 0.0011 -0.0005 -0.6280 -0.0037 -0.5953 0.0115 0.0000 0.0000 -0.0235 0.0000 0.0000 0.0012 0.0145 ( 62.85%) -0.7928* H 5 s(100.00%) -1.0000 -0.0014 32. (0.00592) BD*( 1) C 4- H 6 ( 37.88%) 0.6155* C 4 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 -0.4876 0.0004 -0.0009 -0.0892 -0.0151 0.5037 0.0011 -0.7067 -0.0005 0.0022 0.0001 0.0239 0.0087 -0.0139 ( 62.12%) -0.7882* H 6 s(100.00%) -1.0000 -0.0007 33. (0.00592) BD*( 1) C 4- H 7 ( 37.88%) 0.6155* C 4 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 -0.4876 0.0004 -0.0009 -0.0893 -0.0151 0.5038 0.0011 0.7067 0.0005 0.0022 -0.0001 -0.0239 0.0087 -0.0139 ( 62.12%) -0.7882* H 7 s(100.00%) -1.0000 -0.0007 34. (0.00341) RY ( 1) C 1 s( 2.49%)p38.16( 94.91%)d 1.05( 2.60%) 0.0000 -0.0093 0.1574 0.0049 -0.0078 -0.7217 -0.0111 -0.6542 0.0000 -0.0004 -0.0761 -0.0001 0.0001 -0.1419 0.0106 35. (0.00162) RY ( 2) C 1 s( 0.00%)p 1.00( 86.81%)d 0.15( 13.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0194 0.9315 -0.0001 0.2238 -0.2861 -0.0001 -0.0001 36. (0.00027) RY ( 3) C 1 s( 2.76%)p24.42( 67.33%)d10.85( 29.91%) 0.0000 -0.0086 0.1415 -0.0865 0.0295 -0.5836 0.0038 0.5761 0.0000 0.0001 0.4537 0.0001 0.0001 0.2039 -0.2273 37. (0.00013) RY ( 4) C 1 s( 77.19%)p 0.06( 4.39%)d 0.24( 18.42%) 0.0000 0.0044 0.8099 0.3405 -0.0003 0.1884 0.0040 -0.0916 0.0000 0.0000 -0.0736 0.0001 0.0000 0.4035 -0.1261 38. (0.00007) RY ( 5) C 1 s( 7.91%)p 3.27( 25.85%)d 8.37( 66.24%) 39. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 40. (0.00000) RY ( 7) C 1 s( 29.95%)p 0.15( 4.62%)d 2.18( 65.43%) 41. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 12.87%)d 6.77( 87.13%) 42. (0.00000) RY ( 9) C 1 s( 49.96%)p 0.04( 2.10%)d 0.96( 47.93%) 43. (0.00000) RY (10) C 1 s( 29.74%)p 0.03( 1.00%)d 2.33( 69.26%) 44. (0.00183) RY ( 1) C 2 s( 12.41%)p 6.83( 84.78%)d 0.23( 2.82%) 0.0000 -0.0039 0.3475 -0.0573 -0.0010 -0.8268 0.0076 0.4052 0.0000 -0.0008 0.1424 0.0002 -0.0003 -0.0871 0.0179 45. (0.00155) RY ( 2) C 2 s( 0.00%)p 1.00( 77.04%)d 0.30( 22.96%) 0.0000 0.0000 0.0004 -0.0001 0.0000 -0.0008 0.0000 0.0001 0.0250 0.8774 0.0002 -0.2677 0.3973 0.0000 0.0001 46. (0.00108) RY ( 3) C 2 s( 0.19%)p99.99( 62.14%)d99.99( 37.67%) 0.0000 0.0115 0.0415 0.0017 -0.0012 0.3796 0.0125 0.6908 0.0000 0.0003 -0.2206 -0.0001 0.0001 -0.5606 0.1174 47. (0.00022) RY ( 4) C 2 s( 60.69%)p 0.12( 7.21%)d 0.53( 32.09%) 0.0000 0.0003 0.7690 -0.1247 0.0040 0.1139 0.0153 -0.2427 0.0000 -0.0001 -0.5451 -0.0003 -0.0003 0.0774 0.1333 48. (0.00016) RY ( 5) C 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0003 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0106 -0.0006 -0.0002 0.8290 0.5592 0.0002 0.0000 49. (0.00004) RY ( 6) C 2 s( 45.82%)p 0.43( 19.77%)d 0.75( 34.41%) 50. (0.00002) RY ( 7) C 2 s( 20.75%)p 0.42( 8.75%)d 3.40( 70.49%) 51. (0.00000) RY ( 8) C 2 s( 47.54%)p 0.33( 15.88%)d 0.77( 36.58%) 52. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 23.06%)d 3.34( 76.94%) 53. (0.00000) RY (10) C 2 s( 12.60%)p 0.13( 1.63%)d 6.81( 85.78%) 54. (0.01734) RY ( 1) C 3 s( 15.52%)p 5.44( 84.40%)d 0.00( 0.07%) 0.0000 0.0527 0.3884 0.0399 0.0028 0.1279 0.0601 -0.9078 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0248 -0.0106 55. (0.00608) RY ( 2) C 3 s( 0.37%)p99.99( 60.72%)d99.99( 38.91%) 0.0000 0.0090 -0.0416 0.0434 0.0206 -0.7696 0.0027 -0.1202 0.0000 0.0000 0.6148 0.0000 0.0000 -0.1053 0.0057 56. (0.00262) RY ( 3) C 3 s( 0.00%)p 1.00( 63.46%)d 0.58( 36.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0610 0.7943 -0.0001 0.0565 -0.6018 0.0000 0.0000 57. (0.00187) RY ( 4) C 3 s( 0.40%)p95.47( 38.49%)d99.99( 61.11%) 0.0000 0.0070 0.0496 0.0391 -0.0205 -0.6160 0.0047 -0.0705 0.0000 -0.0001 -0.7413 0.0000 0.0001 0.2479 -0.0116 58. (0.00073) RY ( 5) C 3 s( 23.56%)p 0.14( 3.40%)d 3.10( 73.04%) 0.0000 0.0023 0.4598 -0.1557 -0.0029 0.0303 0.0467 0.1757 0.0000 0.0000 0.2542 0.0000 0.0000 0.8153 -0.0330 59. (0.00026) RY ( 6) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0002 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0026 0.0000 -0.9959 -0.0900 0.0002 -0.0001 60. (0.00024) RY ( 7) C 3 s( 77.26%)p 0.05( 4.02%)d 0.24( 18.72%) 0.0000 0.0078 -0.4886 0.7306 0.0000 0.1009 -0.0018 -0.1731 0.0000 0.0000 0.0804 0.0004 0.0001 0.4214 -0.0569 61. (0.00001) RY ( 8) C 3 s( 82.64%)p 0.11( 9.11%)d 0.10( 8.25%) 62. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 36.78%)d 1.72( 63.22%) 63. (0.00000) RY (10) C 3 s( 0.38%)p 0.03( 0.01%)d99.99( 99.61%) 64. (0.00174) RY ( 1) C 4 s( 2.07%)p44.60( 92.16%)d 2.79( 5.77%) 0.0000 -0.0045 0.1424 -0.0191 0.0114 0.4760 0.0140 0.8335 0.0000 0.0000 -0.2031 0.0000 0.0000 -0.1223 0.0386 65. (0.00073) RY ( 2) C 4 s( 38.83%)p 1.19( 46.22%)d 0.39( 14.95%) 0.0000 -0.0107 0.6222 0.0328 -0.0049 0.5831 -0.0005 -0.3496 0.0000 0.0001 0.1483 0.0000 0.0000 0.3570 -0.0095 66. (0.00027) RY ( 3) C 4 s( 0.00%)p 1.00( 37.73%)d 1.65( 62.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.6139 0.0000 -0.5163 0.5968 0.0000 -0.0001 67. (0.00006) RY ( 4) C 4 s( 16.91%)p 2.71( 45.85%)d 2.20( 37.24%) 68. (0.00003) RY ( 5) C 4 s( 41.76%)p 0.25( 10.54%)d 1.14( 47.70%) 69. (0.00002) RY ( 6) C 4 s( 0.00%)p 1.00( 39.86%)d 1.51( 60.14%) 70. (0.00001) RY ( 7) C 4 s( 21.85%)p 0.05( 1.01%)d 3.53( 77.14%) 71. (0.00000) RY ( 8) C 4 s( 63.47%)p 0.06( 4.04%)d 0.51( 32.50%) 72. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 22.52%)d 3.44( 77.48%) 73. (0.00000) RY (10) C 4 s( 15.15%)p 0.02( 0.34%)d 5.58( 84.51%) 74. (0.00162) RY ( 1) H 5 s(100.00%) -0.0014 1.0000 75. (0.00071) RY ( 1) H 6 s(100.00%) -0.0007 1.0000 76. (0.00071) RY ( 1) H 7 s(100.00%) -0.0007 1.0000 77. (0.00202) RY ( 1) O 8 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.78%) 0.0000 0.0004 -0.0018 0.0039 -0.0067 0.9865 -0.0019 0.0946 0.0000 0.0000 0.1323 0.0000 0.0000 -0.0181 -0.0040 78. (0.00016) RY ( 2) O 8 s( 48.17%)p 0.71( 34.30%)d 0.36( 17.53%) 0.0000 0.0144 0.6328 0.2847 0.0023 0.0638 -0.0379 -0.5809 0.0000 -0.0001 -0.0029 0.0000 0.0000 0.3860 0.1623 79. (0.00012) RY ( 3) O 8 s( 0.00%)p 1.00( 93.82%)d 0.07( 6.18%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0244 0.9683 0.0000 -0.0503 0.2434 0.0000 0.0000 80. (0.00003) RY ( 4) O 8 s( 46.35%)p 1.08( 50.07%)d 0.08( 3.59%) 81. (0.00002) RY ( 5) O 8 s( 0.73%)p 2.87( 2.08%)d99.99( 97.19%) 82. (0.00001) RY ( 6) O 8 s( 68.39%)p 0.03( 2.13%)d 0.43( 29.48%) 83. (0.00001) RY ( 7) O 8 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 84. (0.00000) RY ( 8) O 8 s( 6.38%)p 0.95( 6.03%)d13.72( 87.58%) 85. (0.00000) RY ( 9) O 8 s( 0.00%)p 1.00( 6.20%)d15.12( 93.80%) 86. (0.00000) RY (10) O 8 s( 30.00%)p 0.26( 7.70%)d 2.08( 62.30%) 87. (0.00125) RY ( 1) H 9 s(100.00%) -0.0022 1.0000 88. (0.00125) RY ( 1) H 10 s(100.00%) -0.0022 1.0000 89. (0.00081) RY ( 1) H 11 s(100.00%) -0.0004 1.0000 90. (0.00116) RY ( 1) H 12 s(100.00%) -0.0013 1.0000 91. (0.00116) RY ( 1) H 13 s(100.00%) -0.0013 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. LP ( 1) O 8 -- -- 90.0 94.4 -- -- -- -- 7. LP ( 2) O 8 -- -- 90.0 185.6 -- -- -- -- 12. BD ( 1) C 2- C 3 90.0 37.4 -- -- -- 90.0 215.4 2.0 15. BD ( 1) C 3- C 4 90.0 334.0 90.0 336.5 2.5 -- -- -- 17. BD ( 2) C 3- O 8 90.0 95.6 178.1 95.3 88.1 179.4 275.4 89.4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 6. LP ( 1) O 8 25. BD*( 1) C 2- C 3 1.40 0.93 0.032 6. LP ( 1) O 8 28. BD*( 1) C 3- C 4 1.25 0.92 0.030 6. LP ( 1) O 8 54. RY ( 1) C 3 12.15 1.28 0.112 6. LP ( 1) O 8 82. RY ( 6) O 8 0.61 3.30 0.040 7. LP ( 2) O 8 22. BD*( 1) C 1- H 11 0.53 0.71 0.017 7. LP ( 2) O 8 25. BD*( 1) C 2- C 3 22.12 0.64 0.106 7. LP ( 2) O 8 28. BD*( 1) C 3- C 4 21.48 0.64 0.104 7. LP ( 2) O 8 55. RY ( 2) C 3 2.15 1.67 0.054 7. LP ( 2) O 8 57. RY ( 4) C 3 2.36 2.15 0.064 8. BD ( 1) C 1- C 2 25. BD*( 1) C 2- C 3 0.60 0.91 0.021 8. BD ( 1) C 1- C 2 28. BD*( 1) C 3- C 4 2.23 0.90 0.040 8. BD ( 1) C 1- C 2 54. RY ( 1) C 3 1.14 1.26 0.034 9. BD ( 1) C 1- H 11 25. BD*( 1) C 2- C 3 3.12 0.85 0.046 9. BD ( 1) C 1- H 11 46. RY ( 3) C 2 0.56 1.62 0.027 10. BD ( 1) C 1- H 12 27. BD*( 1) C 2- H 10 2.76 0.89 0.044 10. BD ( 1) C 1- H 12 45. RY ( 2) C 2 0.59 1.64 0.028 11. BD ( 1) C 1- H 13 26. BD*( 1) C 2- H 9 2.76 0.89 0.044 11. BD ( 1) C 1- H 13 45. RY ( 2) C 2 0.59 1.64 0.028 12. BD ( 1) C 2- C 3 22. BD*( 1) C 1- H 11 1.26 1.01 0.032 12. BD ( 1) C 2- C 3 31. BD*( 1) C 4- H 5 1.01 1.01 0.029 12. BD ( 1) C 2- C 3 34. RY ( 1) C 1 1.01 1.35 0.033 12. BD ( 1) C 2- C 3 64. RY ( 1) C 4 0.97 1.38 0.033 12. BD ( 1) C 2- C 3 77. RY ( 1) O 8 0.72 1.70 0.031 13. BD ( 1) C 2- H 9 24. BD*( 1) C 1- H 13 2.44 0.94 0.043 13. BD ( 1) C 2- H 9 29. BD*( 1) C 3- O 8 1.64 1.08 0.038 13. BD ( 1) C 2- H 9 30. BD*( 2) C 3- O 8 5.13 0.50 0.045 13. BD ( 1) C 2- H 9 35. RY ( 2) C 1 0.67 1.34 0.027 14. BD ( 1) C 2- H 10 23. BD*( 1) C 1- H 12 2.44 0.94 0.043 14. BD ( 1) C 2- H 10 29. BD*( 1) C 3- O 8 1.64 1.08 0.038 14. BD ( 1) C 2- H 10 30. BD*( 2) C 3- O 8 5.13 0.50 0.045 14. BD ( 1) C 2- H 10 35. RY ( 2) C 1 0.67 1.34 0.027 15. BD ( 1) C 3- C 4 21. BD*( 1) C 1- C 2 1.58 0.95 0.035 15. BD ( 1) C 3- C 4 44. RY ( 1) C 2 1.02 1.44 0.034 15. BD ( 1) C 3- C 4 77. RY ( 1) O 8 0.68 1.71 0.030 17. BD ( 2) C 3- O 8 26. BD*( 1) C 2- H 9 1.40 0.80 0.030 17. BD ( 2) C 3- O 8 27. BD*( 1) C 2- H 10 1.40 0.80 0.030 17. BD ( 2) C 3- O 8 32. BD*( 1) C 4- H 6 1.49 0.80 0.031 17. BD ( 2) C 3- O 8 33. BD*( 1) C 4- H 7 1.49 0.80 0.031 18. BD ( 1) C 4- H 5 25. BD*( 1) C 2- C 3 3.29 0.86 0.048 18. BD ( 1) C 4- H 5 29. BD*( 1) C 3- O 8 1.02 1.09 0.030 19. BD ( 1) C 4- H 6 29. BD*( 1) C 3- O 8 1.54 1.09 0.037 19. BD ( 1) C 4- H 6 30. BD*( 2) C 3- O 8 4.86 0.51 0.044 20. BD ( 1) C 4- H 7 29. BD*( 1) C 3- O 8 1.54 1.09 0.037 20. BD ( 1) C 4- H 7 30. BD*( 2) C 3- O 8 4.86 0.51 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17586 2. CR ( 1) C 2 2.00000 -10.19544 3. CR ( 1) C 3 2.00000 -10.27413 4. CR ( 1) C 4 2.00000 -10.18985 5. CR ( 1) O 8 2.00000 -19.13581 6. LP ( 1) O 8 1.97770 -0.53823 54(v),25(v),28(v),82(g) 7. LP ( 2) O 8 1.88869 -0.25155 25(v),28(v),57(v),55(v) 22(r) 8. BD ( 1) C 1- C 2 1.99023 -0.51846 28(v),54(v),25(g) 9. BD ( 1) C 1- H 11 1.98939 -0.46143 25(v),46(v) 10. BD ( 1) C 1- H 12 1.99015 -0.45736 27(v),45(v) 11. BD ( 1) C 1- H 13 1.99015 -0.45736 26(v),45(v) 12. BD ( 1) C 2- C 3 1.98887 -0.55174 22(v),34(v),31(v),64(v) 77(v) 13. BD ( 1) C 2- H 9 1.96695 -0.47315 30(v),24(v),29(v),35(v) 14. BD ( 1) C 2- H 10 1.96695 -0.47315 30(v),23(v),29(v),35(v) 15. BD ( 1) C 3- C 4 1.99290 -0.55720 21(v),44(v),77(v) 16. BD ( 1) C 3- O 8 1.99701 -0.90292 17. BD ( 2) C 3- O 8 1.98359 -0.36808 32(v),33(v),27(v),26(v) 18. BD ( 1) C 4- H 5 1.98990 -0.47612 25(v),29(v) 19. BD ( 1) C 4- H 6 1.97572 -0.48228 30(v),29(v) 20. BD ( 1) C 4- H 7 1.97572 -0.48229 30(v),29(v) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- C 2 0.00557 0.39343 22. BD*( 1) C 1- H 11 0.00509 0.45931 23. BD*( 1) C 1- H 12 0.00691 0.46603 24. BD*( 1) C 1- H 13 0.00691 0.46605 25. BD*( 1) C 2- C 3 0.06656 0.38707 26. BD*( 1) C 2- H 9 0.01284 0.43449 27. BD*( 1) C 2- H 10 0.01284 0.43449 28. BD*( 1) C 3- C 4 0.05548 0.38384 29. BD*( 1) C 3- O 8 0.01286 0.60904 30. BD*( 2) C 3- O 8 0.08111 0.02590 31. BD*( 1) C 4- H 5 0.00465 0.45910 32. BD*( 1) C 4- H 6 0.00592 0.43305 33. BD*( 1) C 4- H 7 0.00592 0.43307 34. RY ( 1) C 1 0.00341 0.79772 35. RY ( 2) C 1 0.00162 0.86574 36. RY ( 3) C 1 0.00027 1.08558 37. RY ( 4) C 1 0.00013 1.72535 38. RY ( 5) C 1 0.00007 1.67474 39. RY ( 6) C 1 0.00000 1.92751 40. RY ( 7) C 1 0.00000 2.18022 41. RY ( 8) C 1 0.00000 1.83491 42. RY ( 9) C 1 0.00000 3.03318 43. RY (10) C 1 0.00000 2.52927 44. RY ( 1) C 2 0.00183 0.88010 45. RY ( 2) C 2 0.00155 1.18234 46. RY ( 3) C 2 0.00108 1.16329 47. RY ( 4) C 2 0.00022 1.68949 48. RY ( 5) C 2 0.00016 1.88782 49. RY ( 6) C 2 0.00004 2.80420 50. RY ( 7) C 2 0.00002 1.86246 51. RY ( 8) C 2 0.00000 2.91713 52. RY ( 9) C 2 0.00000 1.69815 53. RY (10) C 2 0.00000 2.08516 54. RY ( 1) C 3 0.01734 0.74642 55. RY ( 2) C 3 0.00608 1.42114 56. RY ( 3) C 3 0.00262 1.15352 57. RY ( 4) C 3 0.00187 1.90099 58. RY ( 5) C 3 0.00073 2.07053 59. RY ( 6) C 3 0.00026 1.88507 60. RY ( 7) C 3 0.00024 2.12843 61. RY ( 8) C 3 0.00001 3.17747 62. RY ( 9) C 3 0.00000 1.58177 63. RY (10) C 3 0.00000 2.20555 64. RY ( 1) C 4 0.00174 0.82558 65. RY ( 2) C 4 0.00073 1.08696 66. RY ( 3) C 4 0.00027 1.57421 67. RY ( 4) C 4 0.00006 1.34229 68. RY ( 5) C 4 0.00003 1.80118 69. RY ( 6) C 4 0.00002 1.36441 70. RY ( 7) C 4 0.00001 2.62513 71. RY ( 8) C 4 0.00000 2.95222 72. RY ( 9) C 4 0.00000 1.59823 73. RY (10) C 4 0.00000 2.39578 74. RY ( 1) H 5 0.00162 0.65005 75. RY ( 1) H 6 0.00071 0.65383 76. RY ( 1) H 7 0.00071 0.65382 77. RY ( 1) O 8 0.00202 1.15169 78. RY ( 2) O 8 0.00016 1.85622 79. RY ( 3) O 8 0.00012 1.03883 80. RY ( 4) O 8 0.00003 1.19732 81. RY ( 5) O 8 0.00002 2.18652 82. RY ( 6) O 8 0.00001 2.76118 83. RY ( 7) O 8 0.00001 1.82904 84. RY ( 8) O 8 0.00000 2.70360 85. RY ( 9) O 8 0.00000 1.99612 86. RY (10) O 8 0.00000 2.58892 87. RY ( 1) H 9 0.00125 0.65858 88. RY ( 1) H 10 0.00125 0.65858 89. RY ( 1) H 11 0.00081 0.65657 90. RY ( 1) H 12 0.00116 0.66880 91. RY ( 1) H 13 0.00116 0.66883 ------------------------------- Total Lewis 39.66391 ( 99.1598%) Valence non-Lewis 0.28264 ( 0.7066%) Rydberg non-Lewis 0.05345 ( 0.1336%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 9 S 2 10 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1891286 words of 99962857 available 10 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.33609, f(w)=0.86298 converged after 62 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.33609 0.01888 0.86298 0.91696 0.91696 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 8. O 0 0 2 0 0 0 0 2 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 84.88 2 (2) 3.38 ( C 2- C 3), C 3- O 8, C 2, ( O 8) 3 (2) 2.82 ( C 3- C 4), C 3- O 8, C 4, ( O 8) 4 1.12 C 3- C 4, ( C 3- O 8), ( C 4- H 6), O 8 5 1.12 C 3- C 4, ( C 3- O 8), ( C 4- H 7), O 8 6 1.12 C 2- C 3, ( C 2- H 10), ( C 3- O 8), O 8 7 1.12 C 2- C 3, ( C 2- H 9), ( C 3- O 8), O 8 8 0.50 C 1- C 2, ( C 1- H 12), ( C 2- H 10), H 10 9 0.50 C 1- C 2, ( C 1- H 13), ( C 2- H 9), H 9 10 0.44 C 1- C 2, ( C 1- H 13), ( C 2- H 9), H 13 11 0.44 C 1- C 2, ( C 1- H 12), ( C 2- H 10), H 12 12 0.41 C 3- C 4, ( C 3- O 8), ( C 4- H 5), O 8 13 0.31 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 14 0.28 C 3- C 4, ( C 3- O 8), ( C 4- H 6), H 6 15 0.28 C 3- C 4, ( C 3- O 8), ( C 4- H 7), H 7 16 0.28 C 1- C 2, ( C 1- H 11), ( C 2- C 3), H 11 17 0.25 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 18 0.24 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 19 0.23 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 20 0.13 C 2- C 3, ( C 2- H 10), ( C 3- O 8), H 10 21 0.13 C 2- C 3, ( C 2- H 9), ( C 3- O 8), H 9 22 0.01 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0031 1.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0185 0.0339 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.9781 c 0.9667 --- 0.9259 0.0000 0.0000 0.0000 0.0000 0.0000 0.7380 i 0.0518 --- 0.0631 0.0000 0.0000 0.0000 0.0000 0.0000 0.2401 3. C t 0.0000 0.9890 0.0023 1.0012 0.0000 0.0000 0.0000 2.0048 0.0000 c 0.0000 0.9259 --- 0.9387 0.0000 0.0000 0.0000 1.3067 0.0000 i 0.0000 0.0631 --- 0.0625 0.0000 0.0000 0.0000 0.6981 0.0000 4. C t 0.0000 0.0000 1.0012 0.0306 0.9933 0.9860 0.9860 0.0000 0.0000 c 0.0000 0.0000 0.9387 --- 0.7379 0.7470 0.7470 0.0000 0.0000 i 0.0000 0.0000 0.0625 --- 0.2554 0.2390 0.2390 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9933 0.0025 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7379 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2554 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9860 0.0000 0.0028 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7470 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2390 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0028 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7470 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2390 0.0000 0.0000 --- 0.0000 0.0000 8. O t 0.0000 0.0000 2.0048 0.0000 0.0000 0.0000 0.0000 1.9869 0.0000 c 0.0000 0.0000 1.3067 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.6981 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 c 0.0000 0.7380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.9781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.9949 0.9906 0.9906 c 0.0000 0.7640 0.7517 0.7516 i 0.0000 0.2309 0.2389 0.2389 2. C t 0.9781 0.0000 0.0000 0.0000 c 0.7380 0.0000 0.0000 0.0000 i 0.2401 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0063 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0028 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0044 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0044 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9945 3.2340 0.7606 2. C 3.9636 3.3685 0.5951 3. C 3.9949 3.1713 0.8236 4. C 3.9663 3.1705 0.7958 5. H 0.9933 0.7379 0.2554 6. H 0.9860 0.7470 0.2390 7. H 0.9860 0.7470 0.2390 8. O 2.0048 1.3067 0.6981 9. H 0.9781 0.7380 0.2401 10. H 0.9781 0.7380 0.2401 11. H 0.9949 0.7640 0.2309 12. H 0.9906 0.7517 0.2389 13. H 0.9906 0.7516 0.2389 $NRTSTR STR ! Wgt = 84.88% LONE 8 2 END BOND S 1 2 S 1 11 S 1 12 S 1 13 S 2 3 S 2 9 S 2 10 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 END END $END Maximum scratch memory used by NBO was 2038966 words Maximum scratch memory used by G09NBO was 50531 words Read Unf file /scratch/webmo-13362/114011/Gau-9877.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H8O 2-butanone C1 NAtoms= 13 NBasis= 91 NBsUse= 91 ICharg= 0 Multip= 1 NE= 40 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 N= 13 0 0 0 0 Recovered energy= -232.470559264 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-31G(d)\C4H8O1\BESSELMAN\25-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C4H8O 2-butanone C1\\0,1\C\C,1,1.527075622\C,2,1.525645491,1,113.61380 66\C,3,1.520895282,2,116.5607664,1,179.9922813,0\H,4,1.091848973,3,109 .801127,2,-179.998566,0\H,4,1.097265948,3,110.5731036,2,-59.07138288,0 \H,4,1.097258459,3,110.5763478,2,59.06872137,0\O,3,1.216485322,2,121.8 517941,1,-0.00660981,0\H,2,1.100389504,1,111.0919002,3,121.8242488,0\H ,2,1.10038561,1,111.0920976,3,-121.8243943,0\H,1,1.095014011,2,110.711 3842,3,179.9807349,0\H,1,1.094026847,2,110.9142396,3,-59.54843757,0\H, 1,1.094020936,2,110.9133566,3,59.50679294,0\\Version=EM64L-G09RevD.01\ State=1-A\HF=-232.4705593\RMSD=8.041e-09\Dipole=-0.879735,0.0001081,0. 5886651\Quadrupole=-2.1346559,0.9866233,1.1480326,0.0003764,1.0660856, -0.0000382\PG=C01 [X(C4H8O1)]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:38:25 2017.